{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Linear 1,3-diarylpropanoids

Organic compounds

Phenylpropanoids and polyketides

Linear 1,3-diarylpropanoids

Calculated Property

kind Value Source
logP 3.64 ALOGPS
logS -4.5 ALOGPS
Water Solubility 2.02e-02 g/l ALOGPS
logP 5.12 ChemAxon
IUPAC Name ({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid ChemAxon
Traditional IUPAC Name {4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid ChemAxon
Molecular Weight 685.4474 ChemAxon
Monoisotopic Weight 685.096627737 ChemAxon
SMILES OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1 ChemAxon
Molecular Formula C29H23F6N3O6P2 ChemAxon
InChI InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44) ChemAxon
InChIKey InChIKey=BTAGTGWPDROBMG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 145.77 ChemAxon
Refractivity 166.06 ChemAxon
Polarizability 57.53 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) -0.0069 ChemAxon
pKa (strongest basic) 0.47 ChemAxon
Physiological Charge -3 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Tyrosine-protein phosphatase non-receptor type 1 : in Human